!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuAgAu__MO_318213562153_000 Supported species : Ag Au Cu random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ag | a0 = 4.08964233398 | (Configuration in file "config-Ag.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ag 1 7.128670737089661e-01 7.128670737087872e-01 1.78857e-13 1.08254e-10 2 -1.051437260912685e-01 -1.051437261016534e-01 1.03849e-11 1.64016e-10 3 -9.124322970335252e-02 -9.124322970566744e-02 2.31491e-12 1.16624e-10 ----------------------------------------------------------------------------------------------------- 2 Ag 1 -4.992322472274064e-01 -4.992322472154376e-01 1.19688e-11 5.27200e-11 2 4.567334617453199e-01 4.567334617372323e-01 8.08759e-12 6.86340e-11 3 6.966077794589278e-01 6.966077793900346e-01 6.88932e-11 1.34487e-10 ----------------------------------------------------------------------------------------------------- 3 Ag 1 1.801955670084885e-01 1.801955669488819e-01 5.96066e-11 2.95833e-10 2 2.166491490110912e-01 2.166491490173915e-01 6.30029e-12 2.75802e-10 3 -3.946807865941272e-01 -3.946807865730770e-01 2.10502e-11 1.21057e-10 ----------------------------------------------------------------------------------------------------- 4 Ag 1 7.838985943985156e-01 7.838985943907987e-01 7.71694e-12 1.05775e-10 2 9.570791445458608e-01 9.570791445576506e-01 1.17898e-11 3.85796e-09 * 3 7.498856368478470e-01 7.498856368378308e-01 1.00162e-11 4.92835e-11 ----------------------------------------------------------------------------------------------------- 5 Ag 1 2.722974735580965e-01 2.722974735584641e-01 3.67650e-13 4.59087e-11 2 2.622595218617457e-01 2.622595218742549e-01 1.25092e-11 2.81282e-10 3 5.485789394252998e-01 5.485789394220069e-01 3.29292e-12 2.50410e-10 ----------------------------------------------------------------------------------------------------- 6 Ag 1 -8.537551873971987e-01 -8.537551873778310e-01 1.93677e-11 1.23237e-10 2 2.703137975798787e-01 2.703137976070850e-01 2.72063e-11 2.26813e-10 3 7.918448412347523e-01 7.918448411991665e-01 3.55858e-11 3.25694e-10 ----------------------------------------------------------------------------------------------------- 7 Ag 1 5.046010660667123e-01 5.046010661145223e-01 4.78100e-11 6.31802e-10 2 -1.680605482529526e+00 -1.680605482513150e+00 1.63756e-11 7.33942e-11 3 -2.212488547344727e+00 -2.212488547432458e+00 8.77312e-11 7.35067e-10 ----------------------------------------------------------------------------------------------------- 8 Ag 1 -1.089938048623360e+00 -1.089938048647796e+00 2.44360e-11 2.45121e-10 2 -8.264720109106776e-01 -8.264720108572228e-01 5.34548e-11 1.29602e-10 3 -1.108551085366906e+00 -1.108551085329811e+00 3.70954e-11 3.31160e-10 ----------------------------------------------------------------------------------------------------- 9 Ag 1 -3.992247588953833e-01 -3.992247588795849e-01 1.57984e-11 1.07013e-10 2 -8.720607243031869e-01 -8.720607242445837e-01 5.86032e-11 4.48721e-11 3 -6.393778364398379e-02 -6.393778360325277e-02 4.07310e-11 8.67071e-11 ----------------------------------------------------------------------------------------------------- 10 Ag 1 -5.602039934328216e-01 -5.602039934038341e-01 2.89875e-11 1.46966e-10 2 1.698438270996233e+00 1.698438270990612e+00 5.62173e-12 8.31462e-11 3 -1.439359312537944e+00 -1.439359312539926e+00 1.98175e-12 1.40408e-10 ----------------------------------------------------------------------------------------------------- 11 Ag 1 -9.374076936045598e-01 -9.374076936036619e-01 8.97837e-13 4.49063e-10 2 -1.829485832530735e+00 -1.829485832533350e+00 2.61569e-12 7.75962e-11 3 2.296902244144258e+00 2.296902244165133e+00 2.08744e-11 2.06843e-10 ----------------------------------------------------------------------------------------------------- 12 Ag 1 5.863085076206378e-01 5.863085076144717e-01 6.16607e-12 2.85041e-10 2 -2.402746504959143e-01 -2.402746505206476e-01 2.47333e-11 7.14822e-10 3 3.342388958132391e-01 3.342388958115450e-01 1.69409e-12 8.91518e-11 ----------------------------------------------------------------------------------------------------- 13 Ag 1 -5.136882899661790e-02 -5.136882898304850e-02 1.35694e-11 1.01944e-10 2 -1.409189422292845e+00 -1.409189422303979e+00 1.11338e-11 3.26552e-10 3 -2.652665668381530e+00 -2.652665668439951e+00 5.84217e-11 8.28981e-11 ----------------------------------------------------------------------------------------------------- 14 Ag 1 -4.604786144267561e-01 -4.604786144165491e-01 1.02070e-11 3.21514e-10 2 -2.449883480879981e-01 -2.449883481398628e-01 5.18647e-11 9.65480e-11 3 4.555400957219954e-01 4.555400957442859e-01 2.22906e-11 6.31300e-11 ----------------------------------------------------------------------------------------------------- 15 Ag 1 2.240745366907848e+00 2.240745366917793e+00 9.94449e-12 3.15309e-10 2 -8.523634885739249e-01 -8.523634885301778e-01 4.37470e-11 1.20156e-10 3 2.632634762389454e-02 2.632634762237416e-02 1.52038e-12 1.93905e-11 ----------------------------------------------------------------------------------------------------- 16 Ag 1 7.500499999781299e-01 7.500499999068060e-01 7.13239e-11 1.66621e-10 2 1.757734271929497e+00 1.757734271917387e+00 1.21094e-11 4.87557e-09 * 3 1.074497362317600e+00 1.074497362343331e+00 2.57305e-11 1.18389e-10 ----------------------------------------------------------------------------------------------------- 17 Ag 1 4.827633058901563e-01 4.827633059348874e-01 4.47311e-11 3.50986e-09 * 2 6.056573013239146e-01 6.056573013310330e-01 7.11842e-12 4.14597e-11 3 -1.849244858877892e-01 -1.849244858911599e-01 3.37075e-12 5.89770e-11 ----------------------------------------------------------------------------------------------------- 18 Ag 1 -9.349756114553079e-01 -9.349756114240128e-01 3.12952e-11 2.14202e-10 2 6.534508841173343e-01 6.534508841394083e-01 2.20740e-11 4.35692e-10 3 8.331987576172848e-01 8.331987575578221e-01 5.94627e-11 6.20964e-10 ----------------------------------------------------------------------------------------------------- 19 Ag 1 2.358063588523533e-01 2.358063588359993e-01 1.63540e-11 2.18107e-10 2 6.429460456051189e-01 6.429460456522272e-01 4.71083e-11 3.22587e-10 3 -5.209560662649165e-01 -5.209560663168599e-01 5.19433e-11 1.29702e-10 ----------------------------------------------------------------------------------------------------- 20 Ag 1 8.379506597106354e-01 8.379506597152526e-01 4.61720e-12 1.76784e-10 2 3.003238590825617e-01 3.003238590601691e-01 2.23926e-11 9.36710e-11 3 -8.120366517135208e-01 -8.120366516799313e-01 3.35895e-11 9.95678e-11 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -1.080229294166518e+00 -1.080229294150186e+00 1.63323e-11 3.97962e-10 2 5.115917161213387e-02 5.115917162032909e-02 8.19522e-12 1.42704e-10 3 8.603642237043663e-01 8.603642237781560e-01 7.37898e-11 4.63790e-10 ----------------------------------------------------------------------------------------------------- 22 Ag 1 4.414158862854962e-01 4.414158863850726e-01 9.95765e-11 1.18795e-09 * 2 2.009178183293180e+00 2.009178183260549e+00 3.26308e-11 1.59568e-10 3 2.061520560643544e+00 2.061520560690344e+00 4.67995e-11 7.37437e-11 ----------------------------------------------------------------------------------------------------- 23 Ag 1 -7.128493576348968e-01 -7.128493576203265e-01 1.45702e-11 1.23840e-10 2 6.075244217295857e-01 6.075244217689085e-01 3.93229e-11 1.27682e-11 3 -5.651859277281241e-01 -5.651859277477843e-01 1.96602e-11 2.09856e-10 ----------------------------------------------------------------------------------------------------- 24 Ag 1 2.220025297864995e-01 2.220025297546020e-01 3.18976e-11 3.20762e-10 2 7.827319128343982e-02 7.827319127501943e-02 8.42039e-12 2.44575e-10 3 -8.581814348630676e-01 -8.581814348558215e-01 7.24609e-12 1.37221e-10 ----------------------------------------------------------------------------------------------------- 25 Ag 1 6.791747937368866e-01 6.791747937236479e-01 1.32387e-11 7.27141e-11 2 -5.286160450036417e-01 -5.286160450282366e-01 2.45949e-11 1.75997e-10 3 3.499476796269324e-02 3.499476797069900e-02 8.00576e-12 4.02911e-10 ----------------------------------------------------------------------------------------------------- 26 Ag 1 -8.901261718687641e-01 -8.901261718758415e-01 7.07745e-12 1.77025e-10 2 3.538597838596476e-01 3.538597838674699e-01 7.82235e-12 2.47160e-10 3 -8.527821591825849e-01 -8.527821591715792e-01 1.10058e-11 2.31930e-10 ----------------------------------------------------------------------------------------------------- 27 Ag 1 7.701794812689183e-01 7.701794812680767e-01 8.41660e-13 3.79757e-10 2 -2.388250180922266e+00 -2.388250180897662e+00 2.46034e-11 8.74967e-11 3 -2.393119705295358e-03 -2.393119703959534e-03 1.33582e-12 2.14308e-10 ----------------------------------------------------------------------------------------------------- 28 Ag 1 -7.102304497769625e-01 -7.102304497897357e-01 1.27732e-11 1.41026e-10 2 6.943308058446667e-01 6.943308058754356e-01 3.07689e-11 9.21774e-11 3 -4.583349038709894e-01 -4.583349038603653e-01 1.06241e-11 2.33814e-10 ----------------------------------------------------------------------------------------------------- 29 Ag 1 -5.019137847342516e-01 -5.019137847384165e-01 4.16489e-12 1.66316e-10 2 -7.808471887930726e-01 -7.808471888089886e-01 1.59160e-11 3.08104e-10 3 1.210354582519091e+00 1.210354582556379e+00 3.72882e-11 1.48552e-10 ----------------------------------------------------------------------------------------------------- 30 Ag 1 -1.960042958831945e-01 -1.960042958695810e-01 1.36134e-11 3.92058e-11 2 6.461587513150799e-01 6.461587513096434e-01 5.43654e-12 1.04781e-10 3 8.466550589352855e-01 8.466550589169507e-01 1.83348e-11 1.74538e-10 ----------------------------------------------------------------------------------------------------- 31 Ag 1 -3.368993259783613e-01 -3.368993260028841e-01 2.45228e-11 1.79214e-10 2 -6.436779062871234e-01 -6.436779062989021e-01 1.17787e-11 9.45132e-11 3 -5.735201495933944e-01 -5.735201495813135e-01 1.20809e-11 2.17407e-10 ----------------------------------------------------------------------------------------------------- 32 Ag 1 5.145809993240195e-01 5.145809993337540e-01 9.73455e-12 4.73094e-11 2 1.399049900858899e-01 1.399049900481103e-01 3.77796e-11 2.80914e-12 3 -3.026878158782700e-02 -3.026878155656501e-02 3.12620e-11 2.67122e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 32, direction = 3: |F_model - F_numer| error = ----------------------- = 1.03281e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Au | a0 = 4.08005332947 | (Configuration in file "config-Au.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Au 1 1.149185110681136e+00 1.149185110758155e+00 7.70186e-11 7.31173e-11 2 1.247125940506035e+00 1.247125940489852e+00 1.61826e-11 1.90115e-10 3 1.379606073314875e+00 1.379606073382687e+00 6.78122e-11 2.02252e-11 ----------------------------------------------------------------------------------------------------- 2 Au 1 -2.167191442265587e+00 -2.167191442210887e+00 5.46994e-11 8.95879e-11 2 -1.756668270750694e+00 -1.756668270839539e+00 8.88452e-11 1.71643e-10 3 -1.336072533562118e+00 -1.336072533526766e+00 3.53519e-11 3.78657e-10 ----------------------------------------------------------------------------------------------------- 3 Au 1 7.448255863749274e-01 7.448255863092144e-01 6.57130e-11 4.57880e-10 2 -3.243852016690500e-01 -3.243852016467749e-01 2.22751e-11 5.25757e-11 3 -1.447574949801040e+00 -1.447574949852525e+00 5.14846e-11 2.55795e-10 ----------------------------------------------------------------------------------------------------- 4 Au 1 4.739632061779304e-01 4.739632061432378e-01 3.46925e-11 2.86233e-10 2 6.617276491897139e-03 6.617276424224289e-03 6.76729e-11 2.42391e-10 3 2.761904083703651e-02 2.761904085509715e-02 1.80606e-11 3.05619e-10 ----------------------------------------------------------------------------------------------------- 5 Au 1 8.884860160892909e-02 8.884860161595209e-02 7.02301e-12 2.77069e-10 2 1.531940077670942e+00 1.531940077745518e+00 7.45759e-11 6.57500e-10 3 1.358279884963765e+00 1.358279884895002e+00 6.87628e-11 3.22047e-10 ----------------------------------------------------------------------------------------------------- 6 Au 1 -1.508733403622125e+00 -1.508733403624943e+00 2.81752e-12 2.77387e-11 2 7.029878805523053e-02 7.029878806765734e-02 1.24268e-11 3.70739e-10 3 1.092562255916997e+00 1.092562255924298e+00 7.30194e-12 4.09176e-10 ----------------------------------------------------------------------------------------------------- 7 Au 1 -7.499162752420565e-01 -7.499162752213832e-01 2.06734e-11 4.15258e-09 * 2 8.218666022971922e-01 8.218666023044562e-01 7.26397e-12 5.20623e-10 3 -3.696600588569319e-01 -3.696600588986814e-01 4.17495e-11 2.81201e-10 ----------------------------------------------------------------------------------------------------- 8 Au 1 3.476714605336496e+00 3.476714605213197e+00 1.23299e-10 6.62376e-10 2 -3.714875934954530e+00 -3.714875934803397e+00 1.51132e-10 4.08745e-10 3 1.140234235229742e+00 1.140234235271997e+00 4.22544e-11 8.88008e-10 ----------------------------------------------------------------------------------------------------- 9 Au 1 9.783764815892217e-01 9.783764815447572e-01 4.44645e-11 3.21083e-10 2 -1.484449877699935e-01 -1.484449877320379e-01 3.79556e-11 3.49256e-10 3 1.364672972341023e+00 1.364672972304591e+00 3.64313e-11 4.92355e-10 ----------------------------------------------------------------------------------------------------- 10 Au 1 -8.508208863537866e-03 -8.508208833248189e-03 3.02897e-11 2.14849e-10 2 -1.218175988748993e+00 -1.218175988716950e+00 3.20435e-11 2.27627e-10 3 1.365850507187627e+00 1.365850507198262e+00 1.06353e-11 1.84580e-10 ----------------------------------------------------------------------------------------------------- 11 Au 1 -2.565319440646591e+00 -2.565319440616528e+00 3.00626e-11 7.03215e-12 2 3.460585530190286e+00 3.460585530137981e+00 5.23057e-11 1.38094e-09 * 3 -2.221680793386635e+00 -2.221680793376656e+00 9.97913e-12 9.34413e-11 ----------------------------------------------------------------------------------------------------- 12 Au 1 1.337967202647339e+00 1.337967202650602e+00 3.26206e-12 1.86372e-10 2 -1.159714182983459e+00 -1.159714182997665e+00 1.42066e-11 2.33626e-10 3 -5.141726543015388e-01 -5.141726541924649e-01 1.09074e-10 1.77022e-10 ----------------------------------------------------------------------------------------------------- 13 Au 1 1.595905145761647e+00 1.595905145877639e+00 1.15991e-10 1.25369e-09 * 2 2.356810265435447e+00 2.356810265399300e+00 3.61471e-11 4.51098e-10 3 -1.252943023448753e+00 -1.252943023450230e+00 1.47682e-12 8.86040e-10 ----------------------------------------------------------------------------------------------------- 14 Au 1 -8.331654127696168e-01 -8.331654127674747e-01 2.14206e-12 3.23972e-10 2 -1.036548216921772e+00 -1.036548216927598e+00 5.82623e-12 1.35687e-11 3 1.026712991571822e+00 1.026712991569089e+00 2.73292e-12 8.17262e-11 ----------------------------------------------------------------------------------------------------- 15 Au 1 1.483935859079620e+00 1.483935859049377e+00 3.02425e-11 3.02103e-10 2 -1.025460765410200e+00 -1.025460765459415e+00 4.92149e-11 1.90369e-10 3 -7.309568932450599e-01 -7.309568933309435e-01 8.58836e-11 9.25772e-11 ----------------------------------------------------------------------------------------------------- 16 Au 1 -9.122660443982699e-01 -9.122660443957404e-01 2.52942e-12 2.20901e-10 2 1.595779956574290e+00 1.595779956734420e+00 1.60130e-10 4.48710e-10 3 -1.504395240125559e+00 -1.504395240222217e+00 9.66576e-11 1.85376e-10 ----------------------------------------------------------------------------------------------------- 17 Au 1 4.031347659684307e-01 4.031347660608074e-01 9.23767e-11 4.04486e-10 2 1.191884460873092e+00 1.191884460870868e+00 2.22422e-12 1.60445e-10 3 8.766252243440423e-01 8.766252242619559e-01 8.20864e-11 4.06151e-10 ----------------------------------------------------------------------------------------------------- 18 Au 1 -2.312405753641290e-02 -2.312405759848738e-02 6.20745e-11 1.01959e-10 2 -2.402254020215913e+00 -2.402254020219166e+00 3.25251e-12 8.31000e-10 3 2.832207653426419e+00 2.832207653439963e+00 1.35438e-11 1.55515e-10 ----------------------------------------------------------------------------------------------------- 19 Au 1 -1.283854500839273e-01 -1.283854500969198e-01 1.29926e-11 2.12978e-10 2 1.101009714212587e+00 1.101009714190906e+00 2.16813e-11 3.65306e-10 3 -1.211600561924229e+00 -1.211600561931117e+00 6.88827e-12 1.53822e-10 ----------------------------------------------------------------------------------------------------- 20 Au 1 1.142753383963738e+00 1.142753383989017e+00 2.52798e-11 6.76098e-10 2 1.969666233442958e-02 1.969666226555342e-02 6.88762e-11 7.88570e-11 3 -1.254023255479866e+00 -1.254023255501844e+00 2.19782e-11 1.51879e-11 ----------------------------------------------------------------------------------------------------- 21 Au 1 -6.284544059859566e-01 -6.284544060311495e-01 4.51930e-11 5.80400e-10 2 -2.102033175422547e-02 -2.102033171274064e-02 4.14848e-11 5.02573e-10 3 9.308000115725040e-02 9.308000116623151e-02 8.98111e-12 2.78701e-10 ----------------------------------------------------------------------------------------------------- 22 Au 1 -7.434454586968721e-01 -7.434454586679023e-01 2.89697e-11 1.95759e-10 2 5.251768982230720e-01 5.251768982404281e-01 1.73561e-11 1.12505e-10 3 3.758642734516465e-01 3.758642735239119e-01 7.22654e-11 5.98656e-10 ----------------------------------------------------------------------------------------------------- 23 Au 1 -1.106156530291790e+00 -1.106156530243002e+00 4.87885e-11 3.21724e-10 2 1.043660205083307e+00 1.043660205089725e+00 6.41776e-12 3.80707e-11 3 -1.309465649214213e+00 -1.309465649205377e+00 8.83604e-12 1.00988e-10 ----------------------------------------------------------------------------------------------------- 24 Au 1 1.824048761819525e-01 1.824048761696073e-01 1.23452e-11 1.17785e-10 2 5.865210920815463e-01 5.865210920762399e-01 5.30642e-12 7.72855e-10 3 -4.355075851492368e-01 -4.355075851679176e-01 1.86808e-11 1.91668e-10 ----------------------------------------------------------------------------------------------------- 25 Au 1 -8.510503251162256e-01 -8.510503251181030e-01 1.87739e-12 4.92623e-10 2 5.346501848688848e-01 5.346501847797330e-01 8.91518e-11 2.67315e-10 3 7.096629837494655e-01 7.096629837562768e-01 6.81133e-12 1.25221e-10 ----------------------------------------------------------------------------------------------------- 26 Au 1 -1.568219377596000e+00 -1.568219377612504e+00 1.65039e-11 3.70874e-10 2 1.793679502366640e+00 1.793679502441588e+00 7.49485e-11 1.76883e-10 3 1.349549882031330e+00 1.349549882020214e+00 1.11160e-11 2.43464e-10 ----------------------------------------------------------------------------------------------------- 27 Au 1 2.624016869944695e-02 2.624016871505242e-02 1.56055e-11 4.59097e-10 2 3.435399367889261e-01 3.435399367095038e-01 7.94224e-11 3.87158e-10 3 -9.608932355780703e-01 -9.608932356026130e-01 2.45427e-11 2.41007e-10 ----------------------------------------------------------------------------------------------------- 28 Au 1 1.092292217935800e+00 1.092292217901861e+00 3.39391e-11 2.35423e-10 2 -1.162538367043841e+00 -1.162538367062117e+00 1.82767e-11 7.53373e-11 3 -1.010686581175370e+00 -1.010686581201014e+00 2.56448e-11 3.46472e-10 ----------------------------------------------------------------------------------------------------- 29 Au 1 1.041671914528077e+00 1.041671914496095e+00 3.19822e-11 1.99607e-10 2 -1.667910330339108e+00 -1.667910330340653e+00 1.54499e-12 1.26927e-10 3 2.375596326821392e+00 2.375596326823900e+00 2.50777e-12 3.28795e-10 ----------------------------------------------------------------------------------------------------- 30 Au 1 -6.764991111397242e-01 -6.764991112139961e-01 7.42719e-11 2.71198e-10 2 -1.054941453767963e+00 -1.054941453772913e+00 4.95026e-12 5.63983e-10 3 5.931204444980056e-01 5.931204444222330e-01 7.57726e-11 4.84594e-10 ----------------------------------------------------------------------------------------------------- 31 Au 1 -9.717859226252278e-01 -9.717859223598063e-01 2.65421e-10 2.84054e-10 2 6.027074103829999e-02 6.027074097546775e-02 6.28322e-11 3.34063e-10 3 -1.014424297798481e+00 -1.014424297825558e+00 2.70779e-11 3.93940e-11 ----------------------------------------------------------------------------------------------------- 32 Au 1 2.240017403452288e-01 2.240017403492471e-01 4.01829e-12 2.15200e-11 2 -1.598175782762365e+00 -1.598175782757615e+00 4.74976e-12 3.10871e-10 3 -1.387187437795338e+00 -1.387187437780154e+00 1.51845e-11 5.48370e-09 * ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 4, direction = 2: |F_model - F_numer| error = ----------------------- = 1.02267e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Cu | a0 = 3.614960289 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 7.835396377609104e-01 7.835396377469680e-01 1.39424e-11 9.88015e-11 2 9.855586887417725e-01 9.855586887559731e-01 1.42005e-11 2.17948e-10 3 9.535426101466442e-01 9.535426101572637e-01 1.06195e-11 3.45730e-11 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -6.948465803038599e-01 -6.948465803552811e-01 5.14212e-11 3.26750e-10 2 -6.939656501042866e-01 -6.939656501143420e-01 1.00554e-11 1.17256e-10 3 -7.883041091948259e-01 -7.883041093281062e-01 1.33280e-10 2.23246e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 -7.487827726320356e-01 -7.487827726595963e-01 2.75606e-11 5.49205e-10 2 -5.769109356261383e-01 -5.769109356414560e-01 1.53177e-11 4.65307e-10 3 -8.778665706208847e-01 -8.778665706428035e-01 2.19188e-11 2.42368e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 1.008543481233337e+00 1.008543481275549e+00 4.22122e-11 5.49973e-11 2 -2.812113679027364e-01 -2.812113678746667e-01 2.80698e-11 3.79686e-10 3 6.760637271768740e-01 6.760637271039405e-01 7.29335e-11 1.42754e-11 ----------------------------------------------------------------------------------------------------- 5 Cu 1 -4.971677744665285e-01 -4.971677744801519e-01 1.36234e-11 2.84225e-10 2 1.032383780785284e+00 1.032383780784451e+00 8.32667e-13 4.92405e-09 * 3 5.837160019061149e-01 5.837160019084113e-01 2.29639e-12 1.61015e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -7.101301737688798e-01 -7.101301737761663e-01 7.28650e-12 2.71587e-10 2 -3.449206675867846e-01 -3.449206676062941e-01 1.95094e-11 1.03591e-09 3 8.718278029598339e-01 8.718278029498578e-01 9.97602e-12 3.74983e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 4.562278036944097e-02 4.562278025938993e-02 1.10051e-10 4.15696e-10 2 3.086719648337256e-01 3.086719648254380e-01 8.28759e-12 1.75196e-10 3 2.476714369324633e-01 2.476714369850355e-01 5.25721e-11 4.41044e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 6.373349391060062e-01 6.373349391296872e-01 2.36809e-11 4.55513e-10 2 1.047292851623816e+00 1.047292851560006e+00 6.38105e-11 3.12119e-10 3 -2.994707908144858e-01 -2.994707908437098e-01 2.92240e-11 3.70707e-11 ----------------------------------------------------------------------------------------------------- 9 Cu 1 5.495668938144425e-01 5.495668937983503e-01 1.60921e-11 4.03959e-10 2 6.670090245234522e-02 6.670090245452774e-02 2.18252e-12 1.82999e-10 3 5.531730760374460e-01 5.531730760210326e-01 1.64134e-11 1.67594e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 5.938186665631356e-01 5.938186665425053e-01 2.06304e-11 1.27048e-10 2 -9.323169672489401e-02 -9.323169674016263e-02 1.52686e-11 3.05508e-10 3 -6.154686276929593e-01 -6.154686276711784e-01 2.17809e-11 1.07212e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -1.526654910131473e+00 -1.526654910146089e+00 1.46154e-11 2.43649e-10 2 -2.166547238455907e+00 -2.166547238541162e+00 8.52554e-11 5.03381e-10 3 1.167940820827694e+00 1.167940820851346e+00 2.36515e-11 1.83386e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 -2.516354060796079e+00 -2.516354060678325e+00 1.17754e-10 4.58613e-10 2 9.420723278593378e-02 9.420723273544213e-02 5.04917e-11 1.26739e-09 3 -2.104584998652879e+00 -2.104584998607979e+00 4.49001e-11 4.91420e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -5.828128747808566e-01 -5.828128747568825e-01 2.39742e-11 2.32078e-10 2 -3.553042597589109e-01 -3.553042597428659e-01 1.60450e-11 1.32715e-09 3 -1.532232643342424e+00 -1.532232643350663e+00 8.23963e-12 7.09517e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -5.509979889388535e-01 -5.509979888561995e-01 8.26540e-11 6.59138e-11 2 -5.463515901224651e-01 -5.463515900343484e-01 8.81167e-11 1.28682e-10 3 7.966618331066395e-01 7.966618330601838e-01 4.64557e-11 1.67151e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 2.447432038406181e+00 2.447432038560327e+00 1.54146e-10 1.46430e-09 2 -3.418955669280532e-01 -3.418955668515953e-01 7.64578e-11 3.89308e-10 3 -1.697689578654366e+00 -1.697689578710339e+00 5.59734e-11 2.64899e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 1.546467998226049e+00 1.546467998102771e+00 1.23279e-10 3.50974e-10 2 1.328583003472231e+00 1.328583003725876e+00 2.53645e-10 4.10955e-10 3 3.531241761148951e-02 3.531241755213910e-02 5.93504e-11 2.38033e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 2.580019060677712e-01 2.580019061296975e-01 6.19263e-11 1.75326e-10 2 3.342918905558406e-01 3.342918905536131e-01 2.22750e-12 7.10824e-10 3 -1.130384183500919e-01 -1.130384183311925e-01 1.88994e-11 3.15618e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 1.646687003275082e+00 1.646687003257638e+00 1.74436e-11 5.66040e-10 2 6.633074047156480e-01 6.633074046620306e-01 5.36173e-11 5.52277e-10 3 -5.612743296044863e-01 -5.612743296334749e-01 2.89886e-11 2.12092e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 1.901116191256470e-01 1.901116191063071e-01 1.93399e-11 3.53302e-11 2 1.075337368185899e+00 1.075337368194157e+00 8.25762e-12 6.67615e-11 3 -1.155771271300621e+00 -1.155771271352917e+00 5.22957e-11 2.09466e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -5.202355849388292e-01 -5.202355849253508e-01 1.34783e-11 2.54425e-09 * 2 -1.570086400752170e+00 -1.570086400697625e+00 5.45446e-11 1.85610e-09 * 3 1.409221153345317e+00 1.409221153349220e+00 3.90266e-12 1.58984e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -3.109289194758804e+00 -3.109289194701390e+00 5.74141e-11 3.14412e-10 2 -1.998781914418081e+00 -1.998781914411156e+00 6.92579e-12 1.57401e-09 3 -1.265760350736346e+00 -1.265760350708806e+00 2.75400e-11 3.03752e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 2.789011497737896e+00 2.789011497713539e+00 2.43565e-11 3.08588e-10 2 1.043416452420974e+00 1.043416452411248e+00 9.72600e-12 2.18136e-10 3 -1.943497463149741e+00 -1.943497463114370e+00 3.53710e-11 1.23098e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 1.580342400148716e+00 1.580342400074293e+00 7.44231e-11 1.02661e-10 2 -1.319952761554016e+00 -1.319952761547538e+00 6.47793e-12 4.15803e-10 3 1.710387292056440e+00 1.710387292082447e+00 2.60074e-11 1.47729e-09 ----------------------------------------------------------------------------------------------------- 24 Cu 1 -4.368142944626150e+00 -4.368142944748683e+00 1.22533e-10 8.10797e-10 2 -8.230295512959709e-01 -8.230295512996241e-01 3.65319e-12 9.21221e-10 3 1.590614011775167e+00 1.590614011774942e+00 2.24931e-13 1.92308e-09 * ----------------------------------------------------------------------------------------------------- 25 Cu 1 -1.898248572544584e+00 -1.898248572508211e+00 3.63733e-11 3.55121e-10 2 -1.043167706058296e+00 -1.043167706062231e+00 3.93530e-12 2.66614e-10 3 -2.663798064013007e+00 -2.663798064060018e+00 4.70113e-11 2.94146e-09 * ----------------------------------------------------------------------------------------------------- 26 Cu 1 3.696456689619885e+00 3.696456689628264e+00 8.37908e-12 1.31127e-09 2 1.334848850329106e+00 1.334848850237227e+00 9.18789e-11 5.62739e-11 3 1.963860756579622e+00 1.963860756638726e+00 5.91038e-11 5.23757e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 2.866507742865335e+00 2.866507742895382e+00 3.00471e-11 6.51494e-10 2 -2.716665145345168e+00 -2.716665145231218e+00 1.13950e-10 1.90006e-10 3 1.160204569406434e+00 1.160204569424145e+00 1.77105e-11 2.90564e-09 * ----------------------------------------------------------------------------------------------------- 28 Cu 1 -1.881663218371324e+00 -1.881663218374115e+00 2.79088e-12 3.69059e-10 2 2.183438905868891e+00 2.183438905946825e+00 7.79345e-11 2.25229e-10 3 7.972795554589246e-01 7.972795554326833e-01 2.62413e-11 4.15550e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -4.463307024974456e+00 -4.463307024947318e+00 2.71374e-11 4.36277e-10 2 -6.619062319734247e-01 -6.619062319518783e-01 2.15464e-11 8.50104e-10 3 1.323267710014229e-01 1.323267710461379e-01 4.47151e-11 1.03298e-09 ----------------------------------------------------------------------------------------------------- 30 Cu 1 1.947211442631080e+00 1.947211442523983e+00 1.07098e-10 2.26378e-10 2 1.939723097806833e+00 1.939723097710564e+00 9.62694e-11 1.91366e-10 3 -1.943719256216162e+00 -1.943719256218579e+00 2.41673e-12 3.40280e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 3.844434337314418e+00 3.844434337346223e+00 3.18048e-11 1.72115e-09 2 8.734140659063998e-01 8.734140658795294e-01 2.68704e-11 8.36287e-10 3 1.411443020846630e+00 1.411443020903931e+00 5.73006e-11 5.16503e-09 * ----------------------------------------------------------------------------------------------------- 32 Cu 1 -2.362457398232620e+00 -2.362457398150154e+00 8.24660e-11 1.65592e-10 2 1.222752224122602e+00 1.222752224251319e+00 1.28717e-10 1.34983e-09 3 1.501229615168123e+00 1.501229615103376e+00 6.47464e-11 3.81522e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 7, direction = 1: |F_model - F_numer| error = ----------------------- = 2.41219e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Ag Au Cu | a0 = 3.79421035705 | (Configuration in file "config-AgAuCu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Au 1 4.221247904395309e-01 4.221247904356383e-01 3.89261e-12 4.38344e-10 2 2.668728344698943e-01 2.668728344536796e-01 1.62148e-11 7.89117e-10 3 -8.992591789551357e-02 -8.992591790356128e-02 8.04770e-12 2.53300e-10 ----------------------------------------------------------------------------------------------------- 2 Au 1 -6.081090459265593e-01 -6.081090458891578e-01 3.74015e-11 2.36708e-10 2 -2.036370583090255e-02 -2.036370574865444e-02 8.22481e-11 4.16477e-10 3 -7.858927685612631e-01 -7.858927686089159e-01 4.76528e-11 3.88266e-10 ----------------------------------------------------------------------------------------------------- 3 Ag 1 -2.669807285437822e-01 -2.669807285259954e-01 1.77868e-11 2.15508e-10 2 -1.454500588911596e+00 -1.454500588907664e+00 3.93197e-12 1.54187e-10 3 2.381890076740902e-01 2.381890076850620e-01 1.09719e-11 3.70760e-10 ----------------------------------------------------------------------------------------------------- 4 Ag 1 -6.690377241776796e-01 -6.690377241361394e-01 4.15402e-11 2.29311e-10 2 -6.252341874101013e-01 -6.252341873582498e-01 5.18515e-11 3.19481e-10 3 -5.275673761254885e-01 -5.275673762016407e-01 7.61522e-11 9.81698e-11 ----------------------------------------------------------------------------------------------------- 5 Cu 1 -6.523485149867846e-01 -6.523485148285946e-01 1.58190e-10 3.63716e-10 2 1.046719527049264e+00 1.046719527071836e+00 2.25715e-11 5.46764e-10 3 -2.820531228720901e-02 -2.820531240643775e-02 1.19229e-10 5.34552e-10 ----------------------------------------------------------------------------------------------------- 6 Au 1 -6.126172492444925e-01 -6.126172492578382e-01 1.33458e-11 2.04150e-10 2 -1.716032493138977e-01 -1.716032493116991e-01 2.19857e-12 2.42974e-10 3 5.213512873443334e-01 5.213512873486157e-01 4.28224e-12 4.45038e-10 ----------------------------------------------------------------------------------------------------- 7 Ag 1 9.822589393994077e-01 9.822589393569873e-01 4.24204e-11 3.98009e-10 2 -3.330178905983295e-01 -3.330178905895425e-01 8.78703e-12 1.36608e-10 3 2.075429708613205e-02 2.075429699586551e-02 9.02665e-11 1.31470e-10 ----------------------------------------------------------------------------------------------------- 8 Au 1 -9.505169368929942e-01 -9.505169368970275e-01 4.03333e-12 1.57592e-10 2 -1.826339448156895e+00 -1.826339448133926e+00 2.29694e-11 5.24542e-10 3 -1.615120731664293e+00 -1.615120731654538e+00 9.75509e-12 6.40706e-10 ----------------------------------------------------------------------------------------------------- 9 Ag 1 -5.956714599985348e-01 -5.956714600348781e-01 3.63434e-11 3.27294e-10 2 -1.740835472807972e+00 -1.740835472867183e+00 5.92109e-11 2.68049e-10 3 -1.218918980795382e+00 -1.218918980819224e+00 2.38416e-11 1.04642e-09 ----------------------------------------------------------------------------------------------------- 10 Au 1 -8.718584362274975e-01 -8.718584362598860e-01 3.23885e-11 3.18303e-10 2 2.175567119591460e+00 2.175567119584737e+00 6.72351e-12 3.22017e-10 3 7.617212057814827e-01 7.617212057225011e-01 5.89816e-11 2.04758e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 3.295951144466620e-01 3.295951144401968e-01 6.46522e-12 2.37470e-10 2 1.170144431405200e+00 1.170144431396344e+00 8.85625e-12 4.98661e-10 3 -1.041253259500325e+00 -1.041253259461727e+00 3.85973e-11 7.67444e-11 ----------------------------------------------------------------------------------------------------- 12 Ag 1 2.362161486108682e-01 2.362161487019401e-01 9.10719e-11 1.80945e-11 2 6.716497712452835e-01 6.716497711507999e-01 9.44835e-11 1.41658e-09 3 1.020724251565298e+00 1.020724251582213e+00 1.69142e-11 6.36038e-11 ----------------------------------------------------------------------------------------------------- 13 Ag 1 1.769254327066295e+00 1.769254327078861e+00 1.25659e-11 9.56949e-10 2 -1.463528831889116e+00 -1.463528831902303e+00 1.31870e-11 3.51521e-10 3 -8.792987327943553e-01 -8.792987328073156e-01 1.29603e-11 3.08620e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -5.478466882138863e-01 -5.478466882544187e-01 4.05325e-11 5.80243e-10 2 -6.845217555404300e-01 -6.845217555333405e-01 7.08955e-12 2.66482e-10 3 7.133928925128455e-01 7.133928925060280e-01 6.81755e-12 4.96526e-10 ----------------------------------------------------------------------------------------------------- 15 Au 1 2.902487238229436e+00 2.902487238208993e+00 2.04432e-11 6.98047e-10 2 2.300827898468729e+00 2.300827898486658e+00 1.79297e-11 1.60849e-10 3 2.975283866712771e-01 2.975283866040364e-01 6.72407e-11 1.67450e-09 * ----------------------------------------------------------------------------------------------------- 16 Au 1 -2.864709195987476e-01 -2.864709195693994e-01 2.93482e-11 7.49947e-10 2 1.209956259500221e-01 1.209956258995519e-01 5.04702e-11 5.36165e-10 3 9.975598641401370e-01 9.975598641234329e-01 1.67041e-11 1.66157e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 1.094810508868139e+00 1.094810508897225e+00 2.90865e-11 1.12414e-09 2 8.999934196832832e-01 8.999934196875281e-01 4.24494e-12 2.58863e-10 3 3.475989185273713e-01 3.475989185050314e-01 2.23399e-11 2.22363e-10 ----------------------------------------------------------------------------------------------------- 18 Au 1 -1.724124485910645e+00 -1.724124485921314e+00 1.06690e-11 2.21112e-10 2 -1.795895721299017e+00 -1.795895721259831e+00 3.91858e-11 3.70173e-10 3 1.638429760300902e+00 1.638429760401165e+00 1.00263e-10 2.42930e-10 ----------------------------------------------------------------------------------------------------- 19 Au 1 -3.276985157282501e-02 -3.276985155647370e-02 1.63513e-11 9.99160e-11 2 1.371911286208512e+00 1.371911286231249e+00 2.27371e-11 1.57462e-10 3 -1.380520347038399e+00 -1.380520346981572e+00 5.68268e-11 9.04943e-11 ----------------------------------------------------------------------------------------------------- 20 Au 1 7.156065545701140e-01 7.156065545408500e-01 2.92640e-11 9.66228e-11 2 -2.523683314587395e+00 -2.523683314613336e+00 2.59406e-11 1.96086e-10 3 1.627376780798967e+00 1.627376780673278e+00 1.25689e-10 5.21720e-10 ----------------------------------------------------------------------------------------------------- 21 Au 1 -3.067882004241351e+00 -3.067882004051786e+00 1.89565e-10 6.96972e-10 2 -3.294694224040576e+00 -3.294694224031788e+00 8.78764e-12 5.37282e-10 3 5.281820920930868e-01 5.281820921175863e-01 2.44995e-11 2.61805e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 2.675575547923019e+00 2.675575547895422e+00 2.75975e-11 4.98430e-10 2 3.957543579437194e+00 3.957543579511957e+00 7.47633e-11 6.04313e-10 3 -6.834455807533526e-01 -6.834455806982638e-01 5.50888e-11 2.85870e-10 ----------------------------------------------------------------------------------------------------- 23 Ag 1 3.723204370800823e-01 3.723204369939268e-01 8.61555e-11 9.68035e-11 2 -9.660356134768833e-01 -9.660356134738590e-01 3.02425e-12 1.17586e-10 3 1.490675373407593e+00 1.490675373351996e+00 5.55971e-11 5.33051e-11 ----------------------------------------------------------------------------------------------------- 24 Ag 1 3.430745836167258e+00 3.430745836281192e+00 1.13933e-10 2.18725e-10 2 -4.149153317247663e+00 -4.149153317230006e+00 1.76570e-11 6.47945e-10 3 1.468404008999567e+00 1.468404009135216e+00 1.35649e-10 1.26148e-09 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -1.012531106048489e+00 -1.012531106036200e+00 1.22895e-11 6.60259e-10 2 2.553599127562084e+00 2.553599127620457e+00 5.83729e-11 3.94878e-10 3 -1.940876080174712e+00 -1.940876080215026e+00 4.03140e-11 1.82566e-10 ----------------------------------------------------------------------------------------------------- 26 Ag 1 1.348446745062523e+00 1.348446745046865e+00 1.56584e-11 3.13271e-10 2 6.492483231865966e-01 6.492483232838023e-01 9.72057e-11 6.10856e-10 3 -8.145312270359526e-01 -8.145312269707342e-01 6.52184e-11 9.78188e-11 ----------------------------------------------------------------------------------------------------- 27 Ag 1 -5.091797356676016e+00 -5.091797356651671e+00 2.43450e-11 8.55698e-11 2 2.817656608576018e+00 2.817656608466744e+00 1.09274e-10 6.49650e-10 3 1.646161313687372e+00 1.646161313658112e+00 2.92601e-11 2.11812e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -2.971926555132404e-01 -2.971926555071557e-01 6.08463e-12 3.98773e-10 2 -3.206301124352706e-01 -3.206301123782795e-01 5.69911e-11 1.07565e-10 3 8.216500258170185e-01 8.216500258156753e-01 1.34326e-12 3.72701e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 1.245467721743877e+00 1.245467721726657e+00 1.72196e-11 1.19150e-10 2 1.477536402523671e+00 1.477536402458793e+00 6.48785e-11 1.11074e-10 3 -1.861968727404318e+00 -1.861968727391605e+00 1.27132e-11 1.13354e-09 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -1.087884806772389e+00 -1.087884806758409e+00 1.39797e-11 4.73090e-11 2 -6.440613728492147e-01 -6.440613728372604e-01 1.19543e-11 2.11705e-10 3 -4.790533319239288e-01 -4.790533318999238e-01 2.40051e-11 3.35191e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 1.839955069968520e-01 1.839955069675958e-01 2.92563e-11 3.84081e-11 2 -1.293020255590295e-01 -1.293020255558552e-01 3.17429e-12 3.81744e-11 3 -3.009695577802118e-01 -3.009695577462811e-01 3.39306e-11 1.21826e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 6.667345539418478e-01 6.667345539112853e-01 3.05624e-11 1.17492e-10 2 6.631348765970779e-01 6.631348766008885e-01 3.81062e-12 4.01438e-10 3 -4.921515346727695e-01 -4.921515346803321e-01 7.56262e-12 3.08786e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 7, direction = 3: |F_model - F_numer| error = ----------------------- = 4.34929e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.02267e-08 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 1.02267e-08 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.